1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)propan-1-one

C19H21NO2 — CID 2977115

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)propan-1-one
SMILESCc1cccc(OC(C)C(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C19H21NO2/c1-14-6-5-9-18(12-14)22-15(2)19(21)20-11-10-16-7-3-4-8-17(16)13-20/h3-9,12,15H,10-11,13H2,1-2H3
InChIKeyQUOUZPRFOQSGRU-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.35
Rot. Bonds3

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)propan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)propan-1-one (PubChem CID 2977115) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)propan-1-one
PubChem CID2977115
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)propan-1-one
SMILESCc1cccc(OC(C)C(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C19H21NO2/c1-14-6-5-9-18(12-14)22-15(2)19(21)20-11-10-16-7-3-4-8-17(16)13-20/h3-9,12,15H,10-11,13H2,1-2H3
InChIKeyQUOUZPRFOQSGRU-UHFFFAOYSA-N
XLogP3.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)propan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)propan-1-one (CID 2977115) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)propan-1-one is Cc1cccc(OC(C)C(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)propan-1-one?
The InChIKey is QUOUZPRFOQSGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c1-14-6-5-9-18(12-14)22-15(2)19(21)20-11-10-16-7-3-4-8-17(16)13-20/h3-9,12,15H,10-11,13H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)propan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)propan-1-one has a molecular weight of 295.38 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)propan-1-one is sourced from PubChem (CID 2977115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).